GENERAL INFO

Title: 000012779
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10553
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 10 S 2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1106.37913872 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8320 -1.7635 -1.3077 2.3478

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.3658 -69.9539 -79.1628 -7.8391 -4.9090 -0.8336

JOB |

Energies

Energy Value Units
SCF Done: -1106.37912425 Eh
Zero-point correction 0.156065 Eh
Thermal correction to Energy 0.167340 Eh
Thermal correction to Enthalpy 0.168285 Eh
Thermal correction to Gibbs Free Energy 0.116077 Eh
Sum of electronic and zero-point Energies -1106.223059 Eh
Sum of electronic and thermal Energies -1106.211784 Eh
Sum of electronic and thermal Enthalpies -1106.210840 Eh
Sum of electronic and thermal Free Energies -1106.263048 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8812 1.8002 1.2227 2.3478

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.5823 -69.4347 -78.8664 6.8335 3.7696 -0.8915

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